N-[2-(diethylamino)ethyl]-3,4-dimethoxy-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

C23H30ClN3O5S2 — CID 44946922

About N-[2-(diethylamino)ethyl]-3,4-dimethoxy-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

N-[2-(diethylamino)ethyl]-3,4-dimethoxy-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 44946922) has the molecular formula C23H30ClN3O5S2 and a molecular weight of 528.10 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-3,4-dimethoxy-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-3,4-dimethoxy-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• PubChem CID: 44946922
• Molecular Formula: C23H30ClN3O5S2
• Molecular Weight: 528.10 g/mol
• Exact Mass: 527.13
• IUPAC Name: N-[2-(diethylamino)ethyl]-3,4-dimethoxy-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• SMILES: CCN(CC)CCN(C(=O)c1ccc(OC)c(OC)c1)c1nc2c(S(C)(=O)=O)cccc2s1.Cl
• InChI: InChI=1S/C23H29N3O5S2.ClH/c1-6-25(7-2)13-14-26(22(27)16-11-12-17(30-3)18(15-16)31-4)23-24-21-19(32-23)9-8-10-20(21)33(5,28)29;/h8-12,15H,6-7,13-14H2,1-5H3;1H
• InChIKey: SYPMMPMCTDWOMB-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 89.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.10
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-3,4-dimethoxy-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The IUPAC name of N-[2-(diethylamino)ethyl]-3,4-dimethoxy-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 44946922) is N-[2-(diethylamino)ethyl]-3,4-dimethoxy-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

What is the SMILES notation for N-[2-(diethylamino)ethyl]-3,4-dimethoxy-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The canonical SMILES for N-[2-(diethylamino)ethyl]-3,4-dimethoxy-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is CCN(CC)CCN(C(=O)c1ccc(OC)c(OC)c1)c1nc2c(S(C)(=O)=O)cccc2s1.Cl.

What is the InChIKey of N-[2-(diethylamino)ethyl]-3,4-dimethoxy-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The InChIKey is SYPMMPMCTDWOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5S2.ClH/c1-6-25(7-2)13-14-26(22(27)16-11-12-17(30-3)18(15-16)31-4)23-24-21-19(32-23)9-8-10-20(21)33(5,28)29;/h8-12,15H,6-7,13-14H2,1-5H3;1H.

What are the key properties of N-[2-(diethylamino)ethyl]-3,4-dimethoxy-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

N-[2-(diethylamino)ethyl]-3,4-dimethoxy-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 528.10 g/mol, XLogP of 4.13, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-3,4-dimethoxy-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 44946922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).